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{
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{
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"structure_string": "Li12 V4 P8 O32\n1.0\n17.952893 0.000000 0.000000\n0.000000 4.922230 0.000000\n0.000000 4.605196 6.418292\nLi V P O\n12 4 8 32\ndirect\n0.120337 0.284242 0.497543 Li\n0.447712 0.974899 0.787657 Li\n0.379663 0.284242 0.997543 Li\n0.052288 0.974899 0.287657 Li\n0.947712 0.025101 0.712343 Li\n0.879663 0.715758 0.502457 Li\n0.801744 0.379587 0.310691 Li\n0.552288 0.025101 0.212343 Li\n0.698256 0.379587 0.810691 Li\n0.301744 0.620413 0.189309 Li\n0.620337 0.715758 0.002457 Li\n0.198256 0.620413 0.689309 Li\n0.372864 0.814220 0.484774 V\n0.627136 0.185780 0.515226 V\n0.872864 0.185780 0.015226 V\n0.127136 0.814220 0.984774 V\n0.535581 0.493388 0.729694 P\n0.785289 0.890580 0.786563 P\n0.285289 0.109420 0.713437 P\n0.964419 0.493388 0.229694 P\n0.464419 0.506612 0.270306 P\n0.714711 0.890580 0.286563 P\n0.035581 0.506612 0.770306 P\n0.214711 0.109420 0.213437 P\n0.934839 0.444887 0.425022 O\n0.309506 0.455153 0.512195 O\n0.566289 0.825782 0.532214 O\n0.198555 0.827038 0.183663 O\n0.327392 0.035353 0.903154 O\n0.698555 0.172962 0.316337 O\n0.190494 0.455153 0.012195 O\n0.690494 0.544847 0.487805 O\n0.800736 0.856580 0.265799 O\n0.699264 0.856580 0.765799 O\n0.433711 0.174218 0.467786 O\n0.827392 0.964647 0.596846 O\n0.809506 0.544847 0.987805 O\n0.939716 0.188939 0.226150 O\n0.801445 0.172962 0.816337 O\n0.172608 0.035353 0.403154 O\n0.301445 0.827038 0.683663 O\n0.448187 0.491889 0.726340 O\n0.560284 0.188939 0.726150 O\n0.066289 0.174218 0.967786 O\n0.065161 0.555113 0.574978 O\n0.060284 0.811061 0.773850 O\n0.300736 0.143420 0.234201 O\n0.434839 0.555113 0.074978 O\n0.948187 0.508111 0.773660 O\n0.933711 0.825782 0.032214 O\n0.051813 0.491889 0.226340 O\n0.565161 0.444887 0.925022 O\n0.672608 0.964647 0.096846 O\n0.199264 0.143420 0.734201 O\n0.439716 0.811061 0.273850 O\n0.551813 0.508111 0.273660 O\n",
"nsites": 56,
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"formula_full": "Li12 V4 P8 O32",
"formula_reduced": "Li3V(PO4)2",
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"energy": -412.35011311,
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"spacegroup": 14
},
{
"id": "mp-1217863",
"created_at": "2022-09-04T14:39:06.329432Z",
"structure_string": "Tb1 In6 Cu6\n1.0\n-2.777226 4.573663 4.603182\n2.777226 -4.573663 4.603182\n2.777226 4.573663 -4.603182\nTb In Cu\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.337066 0.000000 0.337066 In\n0.662934 0.000000 0.662934 In\n0.342558 0.342558 0.000000 In\n0.657442 0.657442 0.000000 In\n0.814253 0.314253 0.500000 In\n0.185747 0.685747 0.500000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.767108 0.500000 0.267108 Cu\n0.232892 0.500000 0.732892 Cu\n",
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"elements": [
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],
"chemical_system": "Cu-In-Tb",
"density": 8.726620669872718,
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"volume": 233.88023497394684,
"volume_molar": 10.83430535380756,
"formula_full": "Tb1 In6 Cu6",
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"updated_at": "2021-11-28T01:34:29.711000Z",
"spacegroup": 71
},
{
"id": "mp-1227994",
"created_at": "2022-09-04T14:39:06.331521Z",
"structure_string": "Ba1 Al1 Si5 N7 O2\n1.0\n4.932462 0.000000 0.000000\n2.436041 6.373528 0.000000\n2.405683 1.052107 6.361660\nBa Al Si N O\n1 1 5 7 2\ndirect\n0.200343 0.011490 0.994034 Ba\n0.822320 0.531434 0.147128 Al\n0.321453 0.335209 0.333862 Si\n0.990867 0.658438 0.658476 Si\n0.503442 0.464453 0.854683 Si\n0.814124 0.144129 0.535935 Si\n0.487530 0.859338 0.476423 Si\n0.238331 0.450262 0.099053 N\n0.767718 0.559063 0.888074 N\n0.214131 0.101569 0.449248 N\n0.772245 0.894911 0.547024 N\n0.687241 0.301917 0.320424 N\n0.313781 0.686068 0.683740 N\n0.634067 0.223784 0.773936 N\n0.070717 0.500334 0.492358 O\n0.620051 0.777602 0.245603 O\n",
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"elements": [
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],
"chemical_system": "Al-Ba-N-O-Si",
"density": 3.6099924340266725,
"density_atomic": 0.08000292802640344,
"volume": 199.99268020189842,
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"formula_full": "Ba1 Al1 Si5 N7 O2",
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"updated_at": "2021-11-28T01:34:25.676000Z",
"spacegroup": 1
},
{
"id": "mp-753044",
"created_at": "2022-09-04T14:39:06.333698Z",
"structure_string": "Li4 Nb1 Te2 W1 O12\n1.0\n5.249592 0.000000 0.000000\n-0.030611 5.701460 0.000000\n-0.018542 -0.948076 7.834116\nLi Nb Te W O\n4 1 2 1 12\ndirect\n0.999432 0.424774 0.296002 Li\n0.500737 0.906621 0.788300 Li\n0.004446 0.430279 0.780638 Li\n0.492598 0.926683 0.292374 Li\n0.500546 0.491165 0.512240 Nb\n0.011333 0.990624 0.516041 Te\n0.499330 0.462825 0.018995 Te\n0.998459 0.989642 0.009186 W\n0.305781 0.198309 0.429270 O\n0.137694 0.042109 0.751245 O\n0.310127 0.876516 0.061211 O\n0.203369 0.705905 0.419033 O\n0.848508 0.718875 0.906570 O\n0.355213 0.537050 0.724971 O\n0.626364 0.491517 0.249424 O\n0.156506 0.328518 0.056174 O\n0.816339 0.326236 0.555285 O\n0.692596 0.181241 0.925834 O\n0.855608 0.007778 0.225870 O\n0.685013 0.820932 0.552536 O\n",
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"formula_full": "Li4 Nb1 Te2 W1 O12",
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{
"id": "mp-778881",
"created_at": "2022-09-04T14:39:06.337844Z",
"structure_string": "Li20 Mn8 P12 O48\n1.0\n8.922320 0.000000 0.000000\n0.000000 8.899195 0.000000\n0.000000 0.113618 12.579606\nLi Mn P O\n20 8 12 48\ndirect\n0.519467 0.200615 0.092330 Li\n0.095776 0.176814 0.446973 Li\n0.727639 0.120477 0.496491 Li\n0.645293 0.154857 0.733650 Li\n0.770078 0.042477 0.932456 Li\n0.270078 0.957523 0.067544 Li\n0.145293 0.845143 0.266350 Li\n0.227639 0.879523 0.503509 Li\n0.595776 0.823186 0.553027 Li\n0.019467 0.799385 0.907670 Li\n0.983253 0.704474 0.587894 Li\n0.406754 0.672180 0.944764 Li\n0.776670 0.636607 0.006144 Li\n0.682558 0.595894 0.239570 Li\n0.734746 0.547033 0.446073 Li\n0.234746 0.452967 0.553927 Li\n0.182558 0.404106 0.760430 Li\n0.276670 0.363393 0.993856 Li\n0.906754 0.327820 0.055236 Li\n0.483253 0.295526 0.412106 Li\n0.535318 0.991997 0.350666 Mn\n0.035318 0.008003 0.649334 Mn\n0.439801 0.994410 0.857383 Mn\n0.939801 0.005590 0.142617 Mn\n0.045837 0.499677 0.349128 Mn\n0.545837 0.500323 0.650872 Mn\n0.933923 0.498506 0.852401 Mn\n0.433923 0.501494 0.147599 Mn\n0.247718 0.196878 0.242479 P\n0.393122 0.146428 0.595173 P\n0.101685 0.150313 0.906972 P\n0.893122 0.853572 0.404827 P\n0.601685 0.849687 0.093028 P\n0.747718 0.803122 0.757521 P\n0.243470 0.698096 0.740629 P\n0.403345 0.650159 0.402850 P\n0.110816 0.648989 0.092862 P\n0.903345 0.349841 0.597150 P\n0.610816 0.351011 0.907138 P\n0.743470 0.301904 0.259371 P\n0.858746 0.218570 0.190597 O\n0.869848 0.177726 0.607940 O\n0.683152 0.208313 0.355340 O\n0.595997 0.181153 0.939676 O\n0.379120 0.163509 0.319629 O\n0.234182 0.092378 0.561178 O\n0.419665 0.126210 0.715134 O\n0.972524 0.124857 0.988998 O\n0.255485 0.094465 0.949422 O\n0.182564 0.045279 0.200392 O\n0.061291 0.068106 0.804576 O\n0.516957 0.058906 0.532868 O\n0.016957 0.941094 0.467132 O\n0.561291 0.931894 0.195424 O\n0.682564 0.954721 0.799608 O\n0.755485 0.905535 0.050578 O\n0.919665 0.873790 0.284866 O\n0.472524 0.875143 0.011002 O\n0.734182 0.907622 0.438822 O\n0.879120 0.836491 0.680371 O\n0.183152 0.791687 0.644660 O\n0.369848 0.822274 0.392060 O\n0.095997 0.818847 0.060324 O\n0.358746 0.781430 0.809403 O\n0.629560 0.717049 0.692539 O\n0.907851 0.683869 0.438008 O\n0.617320 0.675125 0.107887 O\n0.807690 0.711938 0.855851 O\n0.114443 0.650230 0.816747 O\n0.262838 0.589144 0.048412 O\n0.525120 0.625081 0.490779 O\n0.115137 0.635443 0.215579 O\n0.253205 0.573917 0.432111 O\n0.310475 0.548897 0.693921 O\n0.471838 0.584986 0.300122 O\n0.979686 0.561715 0.041150 O\n0.479686 0.438285 0.958850 O\n0.971838 0.415014 0.699878 O\n0.810475 0.451103 0.306079 O\n0.753205 0.426083 0.567889 O\n0.025120 0.374919 0.509221 O\n0.615137 0.364557 0.784421 O\n0.762838 0.410856 0.951588 O\n0.614443 0.349770 0.183253 O\n0.407851 0.316131 0.561992 O\n0.307690 0.288062 0.144149 O\n0.117320 0.324875 0.892113 O\n0.129560 0.282951 0.307461 O\n",
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"formula_full": "Li20 Mn8 P12 O48",
"formula_reduced": "Li5Mn2(PO4)3",
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{
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"structure_string": "Sm27 Y5 O48\n1.0\n9.480455 0.000000 0.000000\n-3.162730 8.950641 0.000000\n-0.004672 -0.009540 15.497962\nSm Y O\n27 5 48\ndirect\n0.607918 0.891025 0.641529 Sm\n0.408421 0.157968 0.625066 Sm\n0.591579 0.842032 0.374934 Sm\n0.983437 0.016013 0.734121 Sm\n0.733327 0.266911 0.483702 Sm\n0.640009 0.859597 0.110050 Sm\n0.000000 0.000000 0.500000 Sm\n0.142207 0.360070 0.609365 Sm\n0.392082 0.108975 0.358471 Sm\n0.266673 0.733089 0.516298 Sm\n0.016563 0.983987 0.265879 Sm\n0.907300 0.655814 0.625102 Sm\n0.408112 0.155919 0.125434 Sm\n0.092700 0.344186 0.374898 Sm\n0.591888 0.844081 0.874566 Sm\n0.482825 0.515366 0.234908 Sm\n0.233599 0.765174 0.983703 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Sm\n0.359991 0.140403 0.889950 Sm\n0.857793 0.639930 0.390635 Sm\n0.108257 0.391892 0.141906 Sm\n0.766401 0.234826 0.016297 Sm\n0.517175 0.484634 0.765092 Sm\n0.907250 0.656481 0.126203 Sm\n0.092750 0.343519 0.873797 Sm\n0.891743 0.608108 0.858094 Sm\n0.750218 0.249940 0.749672 Y\n0.249882 0.750374 0.749737 Y\n0.500000 0.500000 0.500000 Y\n0.750118 0.249626 0.250263 Y\n0.249782 0.750060 0.250328 Y\n0.357125 0.899207 0.631479 O\n0.019103 0.785758 0.755440 O\n0.658149 0.146685 0.616097 O\n0.398356 0.408293 0.633024 O\n0.341851 0.853315 0.383903 O\n0.034662 0.763989 0.494301 O\n0.150045 0.109578 0.620629 O\n0.642875 0.100793 0.368521 O\n0.473526 0.248159 0.484587 O\n0.000696 0.276022 0.734356 O\n0.844314 0.873392 0.614955 O\n0.500444 0.775634 0.235309 O\n0.627647 0.096572 0.138046 O\n0.127363 0.596170 0.637471 O\n0.526474 0.751841 0.515413 O\n0.155686 0.126608 0.385045 O\n0.254428 0.490338 0.479569 O\n0.260350 0.995598 0.229114 O\n0.760616 0.495354 0.728877 O\n0.749970 0.991664 0.979943 O\n0.849955 0.890422 0.379371 O\n0.601644 0.591707 0.366976 O\n0.519641 0.285614 0.255726 O\n0.965338 0.236011 0.505699 O\n0.980897 0.214242 0.244560 O\n0.894583 0.905767 0.135147 O\n0.535224 0.265084 0.994417 O\n0.250030 0.008336 0.020057 O\n0.648907 0.608825 0.121144 O\n0.739650 0.004402 0.770886 O\n0.745572 0.509662 0.520431 O\n0.239384 0.504646 0.271123 O\n0.973094 0.743083 0.985536 O\n0.872637 0.403830 0.362529 O\n0.343884 0.372802 0.115252 O\n0.372353 0.903428 0.861954 O\n0.026906 0.256917 0.014464 O\n0.999304 0.723978 0.265644 O\n0.499556 0.224366 0.764691 O\n0.656116 0.627198 0.884748 O\n0.351093 0.391175 0.878856 O\n0.856752 0.398898 0.132565 O\n0.105417 0.094233 0.864853 O\n0.158494 0.647185 0.116932 O\n0.464776 0.734916 0.005583 O\n0.841506 0.352815 0.883068 O\n0.480359 0.714386 0.744274 O\n0.143248 0.601102 0.867435 O\n",
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